1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 683892
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nnc(c2)C(=O)N2CCCCC2)cc(c1)OC
• InChI: InChI=1S/C22H31N5O3/c1-29-19-12-17(13-20(14-19)30-2)15-25-10-6-18(7-11-25)27-16-21(23-24-27)22(28)26-8-4-3-5-9-26/h12-14,16,18H,3-11,15H2,1-2H3
• InChIKey: OQCHDRCHGLWRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(3,5-dimethoxybenzyl)-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43785495
• LogD (pH = 7.4): 1.3213403
• Log P: 1.9903756
• 摩尔折射率: 126.9503 cm^3
• 极化性: 43.993656 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4